1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone

C15H14Cl3N3O2S — CID 18138931

IUPAC1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCN(c2nccs2)CC1
InChIInChI=1S/C15H14Cl3N3O2S/c16-10-7-12(18)13(8-11(10)17)23-9-14(22)20-2-4-21(5-3-20)15-19-1-6-24-15/h1,6-8H,2-5,9H2
InChIKeyKTPWUTIEOMCLRI-UHFFFAOYSA-N
MW406.72 g/mol
LogP3.83
Rot. Bonds4

About 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone

1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone (PubChem CID 18138931) has the molecular formula C15H14Cl3N3O2S and a molecular weight of 406.72 g/mol. Its IUPAC name is 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
PubChem CID18138931
Molecular FormulaC15H14Cl3N3O2S
Molecular Weight406.72 g/mol
Exact Mass404.99
IUPAC Name1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCN(c2nccs2)CC1
InChIInChI=1S/C15H14Cl3N3O2S/c16-10-7-12(18)13(8-11(10)17)23-9-14(22)20-2-4-21(5-3-20)15-19-1-6-24-15/h1,6-8H,2-5,9H2
InChIKeyKTPWUTIEOMCLRI-UHFFFAOYSA-N
XLogP3.83
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.72
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-pyridin-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone
CID 2953997
1-pyrrolidin-1-yl-2-(2,4,5-trichlorophenoxy)ethanone
CID 977971
2-ethoxy-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 60708282
2-(propan-2-ylamino)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 60841085
2-(2,3-dihydro-1H-inden-5-yloxy)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 18138896
1-(4-hydroxypiperidin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone
CID 43391732
1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one
CID 158048076
1-[4-(methylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 119563145
1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone
CID 7477295
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 2204350
3,3-dimethyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one
CID 70866199
1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 30795165

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone?
The IUPAC name of 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone (CID 18138931) is 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone.
What is the SMILES notation for 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone?
The canonical SMILES for 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone is O=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCN(c2nccs2)CC1.
What is the InChIKey of 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone?
The InChIKey is KTPWUTIEOMCLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl3N3O2S/c16-10-7-12(18)13(8-11(10)17)23-9-14(22)20-2-4-21(5-3-20)15-19-1-6-24-15/h1,6-8H,2-5,9H2.
What are the key properties of 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone?
1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone has a molecular weight of 406.72 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone is sourced from PubChem (CID 18138931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).